3-acetyl-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2-acetyl-4,5-dimethylcyclohexane-1-carboxylic acid;butane;2,3-dimethylbicyclo[2.2.1]heptane;2,2-dimethylbutane;1,2-dimethylcyclohexane;2-methoxypropane;2-methylpropanoic acid

C58H110O9 — CID 157282786

IUPAC3-acetyl-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2-acetyl-4,5-dimethylcyclohexane-1-carboxylic acid;butane;2,3-dimethylbicyclo[2.2.1]heptane;2,2-dimethylbutane;1,2-dimethylcyclohexane;2-methoxypropane;2-methylpropanoic acid
SMILESCC(=O)C1C2CC(C(C)C2C)C1C(=O)O.CC(=O)C1CC(C)C(C)CC1C(=O)O.CC(C)C(=O)O.CC1C2CCC(C2)C1C.CC1CCCCC1C.CCC(C)(C)C.CCCC.COC(C)C
InChIInChI=1S/C12H18O3.C11H18O3.C9H16.C8H16.C6H14.C4H8O2.C4H10O.C4H10/c1-5-6(2)9-4-8(5)10(7(3)13)11(9)12(14)15;1-6-4-9(8(3)12)10(11(13)14)5-7(6)2;1-6-7(2)9-4-3-8(6)5-9;1-7-5-3-4-6-8(7)2;1-5-6(2,3)4;1-3(2)4(5)6;1-4(2)5-3;1-3-4-2/h5-6,8-11H,4H2,1-3H3,(H,14,15);6-7,9-10H,4-5H2,1-3H3,(H,13,14);6-9H,3-5H2,1-2H3;7-8H,3-6H2,1-2H3;5H2,1-4H3;3H,1-2H3,(H,5,6);4H,1-3H3;3-4H2,1-2H3
InChIKeyAZWAWUJERJXCLW-UHFFFAOYSA-N
MW951.51 g/mol
LogP15.31
Rot. Bonds7

About 3-acetyl-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2-acetyl-4,5-dimethylcyclohexane-1-carboxylic acid;butane;2,3-dimethylbicyclo[2.2.1]heptane;2,2-dimethylbutane;1,2-dimethylcyclohexane;2-methoxypropane;2-methylpropanoic acid

3-acetyl-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2-acetyl-4,5-dimethylcyclohexane-1-carboxylic acid;butane;2,3-dimethylbicyclo[2.2.1]heptane;2,2-dimethylbutane;1,2-dimethylcyclohexane;2-methoxypropane;2-methylpropanoic acid (PubChem CID 157282786) has the molecular formula C58H110O9 and a molecular weight of 951.51 g/mol. Its IUPAC name is 3-acetyl-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2-acetyl-4,5-dimethylcyclohexane-1-carboxylic acid;butane;2,3-dimethylbicyclo[2.2.1]heptane;2,2-dimethylbutane;1,2-dimethylcyclohexane;2-methoxypropane;2-methylpropanoic acid.

Molecular Properties

Compound Name3-acetyl-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2-acetyl-4,5-dimethylcyclohexane-1-carboxylic acid;butane;2,3-dimethylbicyclo[2.2.1]heptane;2,2-dimethylbutane;1,2-dimethylcyclohexane;2-methoxypropane;2-methylpropanoic acid
PubChem CID157282786
Molecular FormulaC58H110O9
Molecular Weight951.51 g/mol
Exact Mass950.81
IUPAC Name3-acetyl-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2-acetyl-4,5-dimethylcyclohexane-1-carboxylic acid;butane;2,3-dimethylbicyclo[2.2.1]heptane;2,2-dimethylbutane;1,2-dimethylcyclohexane;2-methoxypropane;2-methylpropanoic acid
SMILESCC(=O)C1C2CC(C(C)C2C)C1C(=O)O.CC(=O)C1CC(C)C(C)CC1C(=O)O.CC(C)C(=O)O.CC1C2CCC(C2)C1C.CC1CCCCC1C.CCC(C)(C)C.CCCC.COC(C)C
InChIInChI=1S/C12H18O3.C11H18O3.C9H16.C8H16.C6H14.C4H8O2.C4H10O.C4H10/c1-5-6(2)9-4-8(5)10(7(3)13)11(9)12(14)15;1-6-4-9(8(3)12)10(11(13)14)5-7(6)2;1-6-7(2)9-4-3-8(6)5-9;1-7-5-3-4-6-8(7)2;1-5-6(2,3)4;1-3(2)4(5)6;1-4(2)5-3;1-3-4-2/h5-6,8-11H,4H2,1-3H3,(H,14,15);6-7,9-10H,4-5H2,1-3H3,(H,13,14);6-9H,3-5H2,1-2H3;7-8H,3-6H2,1-2H3;5H2,1-4H3;3H,1-2H3,(H,5,6);4H,1-3H3;3-4H2,1-2H3
InChIKeyAZWAWUJERJXCLW-UHFFFAOYSA-N
XLogP15.31
TPSA155.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.51
LogP ≤ 515.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-acetyl-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2-acetyl-4,5-dimethylcyclohexane-1-carboxylic acid;butane;2,3-dimethylbicyclo[2.2.1]heptane;2,2-dimethylbutane;1,2-dimethylcyclohexane;2-methoxypropane;2-methylpropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

bicyclo[2.1.0]pentane;2-methylpropanoic acid
CID 174730987
2-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2-(trifluoromethyl)butanoic acid
CID 67518551
1-[(3R)-2,4-diacetyl-3,5-dimethylcyclohexyl]ethanone
CID 144530795
(1R,2R,3S,4R)-3-methylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 130765151
(1S,2S,4R,5R)-4,5-dimethylcyclohexane-1,2-dicarboxylic acid
CID 124821426
(1S,2S,5R)-2-acetyl-5-methylcyclopentane-1-carboxylic acid
CID 131165134
butan-2-ol;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2-hydroxyethyl 2,2-dimethylbutanoate
CID 162026205
2-methylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 18336244
1-(3-tert-butyl-2-bicyclo[2.2.1]heptanyl)ethanone
CID 158176722
(1S)-2-acetylcyclohexane-1-carboxylic acid
CID 126517131
(3R,4R)-4-cyclopropyl-1-(2,2-dimethylbutanoyl)pyrrolidine-3-carboxylic acid
CID 120979600
3-methyl-5-propyltricyclo[5.2.1.02,6]decane-8,9-dicarboxylic acid
CID 20622006

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2-acetyl-4,5-dimethylcyclohexane-1-carboxylic acid;butane;2,3-dimethylbicyclo[2.2.1]heptane;2,2-dimethylbutane;1,2-dimethylcyclohexane;2-methoxypropane;2-methylpropanoic acid?
The IUPAC name of 3-acetyl-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2-acetyl-4,5-dimethylcyclohexane-1-carboxylic acid;butane;2,3-dimethylbicyclo[2.2.1]heptane;2,2-dimethylbutane;1,2-dimethylcyclohexane;2-methoxypropane;2-methylpropanoic acid (CID 157282786) is 3-acetyl-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2-acetyl-4,5-dimethylcyclohexane-1-carboxylic acid;butane;2,3-dimethylbicyclo[2.2.1]heptane;2,2-dimethylbutane;1,2-dimethylcyclohexane;2-methoxypropane;2-methylpropanoic acid.
What is the SMILES notation for 3-acetyl-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2-acetyl-4,5-dimethylcyclohexane-1-carboxylic acid;butane;2,3-dimethylbicyclo[2.2.1]heptane;2,2-dimethylbutane;1,2-dimethylcyclohexane;2-methoxypropane;2-methylpropanoic acid?
The canonical SMILES for 3-acetyl-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2-acetyl-4,5-dimethylcyclohexane-1-carboxylic acid;butane;2,3-dimethylbicyclo[2.2.1]heptane;2,2-dimethylbutane;1,2-dimethylcyclohexane;2-methoxypropane;2-methylpropanoic acid is CC(=O)C1C2CC(C(C)C2C)C1C(=O)O.CC(=O)C1CC(C)C(C)CC1C(=O)O.CC(C)C(=O)O.CC1C2CCC(C2)C1C.CC1CCCCC1C.CCC(C)(C)C.CCCC.COC(C)C.
What is the InChIKey of 3-acetyl-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2-acetyl-4,5-dimethylcyclohexane-1-carboxylic acid;butane;2,3-dimethylbicyclo[2.2.1]heptane;2,2-dimethylbutane;1,2-dimethylcyclohexane;2-methoxypropane;2-methylpropanoic acid?
The InChIKey is AZWAWUJERJXCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3.C11H18O3.C9H16.C8H16.C6H14.C4H8O2.C4H10O.C4H10/c1-5-6(2)9-4-8(5)10(7(3)13)11(9)12(14)15;1-6-4-9(8(3)12)10(11(13)14)5-7(6)2;1-6-7(2)9-4-3-8(6)5-9;1-7-5-3-4-6-8(7)2;1-5-6(2,3)4;1-3(2)4(5)6;1-4(2)5-3;1-3-4-2/h5-6,8-11H,4H2,1-3H3,(H,14,15);6-7,9-10H,4-5H2,1-3H3,(H,13,14);6-9H,3-5H2,1-2H3;7-8H,3-6H2,1-2H3;5H2,1-4H3;3H,1-2H3,(H,5,6);4H,1-3H3;3-4H2,1-2H3.
What are the key properties of 3-acetyl-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2-acetyl-4,5-dimethylcyclohexane-1-carboxylic acid;butane;2,3-dimethylbicyclo[2.2.1]heptane;2,2-dimethylbutane;1,2-dimethylcyclohexane;2-methoxypropane;2-methylpropanoic acid?
3-acetyl-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2-acetyl-4,5-dimethylcyclohexane-1-carboxylic acid;butane;2,3-dimethylbicyclo[2.2.1]heptane;2,2-dimethylbutane;1,2-dimethylcyclohexane;2-methoxypropane;2-methylpropanoic acid has a molecular weight of 951.51 g/mol, XLogP of 15.31, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2-acetyl-4,5-dimethylcyclohexane-1-carboxylic acid;butane;2,3-dimethylbicyclo[2.2.1]heptane;2,2-dimethylbutane;1,2-dimethylcyclohexane;2-methoxypropane;2-methylpropanoic acid is sourced from PubChem (CID 157282786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).